3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

C28H33FN8O2 — CID 130363064

IUPAC3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCN(CC1CCCN1C)C(=O)c1cc(F)cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H33FN8O2/c1-34-9-3-4-22(34)16-35(2)28(38)19-12-18(13-20(29)14-19)25-15-23(26-27(30)31-17-33-37(25)26)24-5-8-32-36(24)21-6-10-39-11-7-21/h5,8,12-15,17,21-22H,3-4,6-7,9-11,16H2,1-2H3,(H2,30,31,33)
InChIKeyQKGSGMLQAMHAOR-UHFFFAOYSA-N
MW532.62 g/mol
LogP3.50
Rot. Bonds6

About 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide

3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (PubChem CID 130363064) has the molecular formula C28H33FN8O2 and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
PubChem CID130363064
Molecular FormulaC28H33FN8O2
Molecular Weight532.62 g/mol
Exact Mass532.27
IUPAC Name3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
SMILESCN(CC1CCCN1C)C(=O)c1cc(F)cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C28H33FN8O2/c1-34-9-3-4-22(34)16-35(2)28(38)19-12-18(13-20(29)14-19)25-15-23(26-27(30)31-17-33-37(25)26)24-5-8-32-36(24)21-6-10-39-11-7-21/h5,8,12-15,17,21-22H,3-4,6-7,9-11,16H2,1-2H3,(H2,30,31,33)
InChIKeyQKGSGMLQAMHAOR-UHFFFAOYSA-N
XLogP3.50
TPSA106.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.62
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The IUPAC name of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide (CID 130363064) is 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide.
What is the SMILES notation for 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The canonical SMILES for 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is CN(CC1CCCN1C)C(=O)c1cc(F)cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1.
What is the InChIKey of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
The InChIKey is QKGSGMLQAMHAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O2/c1-34-9-3-4-22(34)16-35(2)28(38)19-12-18(13-20(29)14-19)25-15-23(26-27(30)31-17-33-37(25)26)24-5-8-32-36(24)21-6-10-39-11-7-21/h5,8,12-15,17,21-22H,3-4,6-7,9-11,16H2,1-2H3,(H2,30,31,33).
What are the key properties of 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide?
3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide has a molecular weight of 532.62 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide is sourced from PubChem (CID 130363064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).